# 1 "C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS"
;jy-asapS
;modified from Luy et al. version to include internal power calculations
;also gradients swapped round, not sure why the original version doesn't work as is...
;added extra delay d30 before experiment starts
;
;avance-version (02/07/15)
;ASAP-HSQC
;2D H-1/X correlation via double inept transfer
;phase sensitive using Echo/Antiecho-TPPI gradient selection
;with decoupling during acquisition
;with DIPSI-2 mixing after acquisition for ASAP
;using shaped pulses on f1 and f2.
;David Schulze-Snninghausen, Johanna Becker, Burkhard Luy
;"Rapid Heteronuclear Single Quantum Correlation NMR Spectra at Natural Abundance"
;J. Am. Chem. Soc., 2014, 136 (4), pp 1242?1245. 


# 1 "C:/Bruker/TopSpin3.6.2/exp/stan/nmr/lists/pp/Avance.incl" 1
;Avance3aqs.incl
;   for AV III with AQS IPSO
;
;avance-version (15/06/05)
;
;$CLASS=HighRes Incl
;$COMMENT=
# 170 "C:/Bruker/TopSpin3.6.2/exp/stan/nmr/lists/pp/Avance.incl"
;$Id: Avance3aqs.incl,v 1.1.8.3 2015/03/05 16:46:54 ber Exp $
# 18 "C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS" 2

# 1 "C:/Bruker/TopSpin3.6.2/exp/stan/nmr/lists/pp/Grad.incl" 1
;Grad2.incl  -  include file for Gradient Spectroscopy
;   for TCU3
;
;avance-version (07/01/17)
;
;$CLASS=HighRes Incl
;$COMMENT=

# 27 "C:/Bruker/TopSpin3.6.2/exp/stan/nmr/lists/pp/Grad.incl"
define list<gradient> EA=<EA>


# 31 "C:/Bruker/TopSpin3.6.2/exp/stan/nmr/lists/pp/Grad.incl"
;$Id: Grad2.incl,v 1.14 2012/01/31 17:49:21 ber Exp $
# 19 "C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS" 2

# 1 "C:/Bruker/TopSpin3.6.2/exp/stan/nmr/lists/pp/Delay.incl" 1
;Delay.incl  -  include file for commonly used delays
;
;version (13/08/07)
;
;$CLASS=HighRes Incl
;$COMMENT=

# 9 "C:/Bruker/TopSpin3.6.2/exp/stan/nmr/lists/pp/Delay.incl"
;general delays

define delay DELTA
define delay DELTA1
define delay DELTA2
define delay DELTA3
define delay DELTA4
define delay DELTA5
define delay DELTA6
define delay DELTA7
define delay DELTA8
define delay DELTA9
define delay DELTA10
define delay DELTA11
define delay DELTA12
define delay DELTA13
define delay DELTA14
define delay DELTA15
define delay DELTA16

define delay TAU
define delay TAU1
define delay TAU2
define delay TAU3
define delay TAU4
define delay TAU5
define delay TAU6
define delay TAU7
define delay TAU8
define delay TAU9
# 40 "C:/Bruker/TopSpin3.6.2/exp/stan/nmr/lists/pp/Delay.incl"
define delay INCR1
define delay INCR2
define delay INCR3
define delay INCR4
define delay INCR5
define delay INCR6


;delays for centering pulses
# 50 "C:/Bruker/TopSpin3.6.2/exp/stan/nmr/lists/pp/Delay.incl"
define delay CEN_HN1
define delay CEN_HN2
define delay CEN_HN3
define delay CEN_HC1
define delay CEN_HC2
define delay CEN_HC3
define delay CEN_HC4
define delay CEN_HP1
define delay CEN_HP2
define delay CEN_CN1
define delay CEN_CN2
define delay CEN_CN3
define delay CEN_CN4
define delay CEN_CP1
define delay CEN_CP2


;loop counters
# 69 "C:/Bruker/TopSpin3.6.2/exp/stan/nmr/lists/pp/Delay.incl"
define loopcounter COUNTER
define loopcounter SCALEF
define loopcounter FACTOR1
define loopcounter FACTOR2
define loopcounter FACTOR3
define loopcounter FACTOR4
define loopcounter FACTOR5
define loopcounter FACTOR6


# 80 "C:/Bruker/TopSpin3.6.2/exp/stan/nmr/lists/pp/Delay.incl"
;$Id: Delay.incl,v 1.14.2.1 2013/08/30 09:43:33 ber Exp $
# 20 "C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS" 2


; *** Echo-/Antiecho gradient strenght calculation
"cnst12=1/(1+sfo2/sfo1)"
"cnst13=(1-sfo2/sfo1)"
define list<gradient> EA1 = { 1 cnst12 }
define list<gradient> EA2 = { cnst13 1 }
; ***
"p2=p1*2"
"d0=3u"
"d11=30m"
"d16=200u"
"d20=1m"
"FACTOR1=(d9/(p6*115.112))/2" 
"l1=FACTOR1*2" ; TOCSY loop counter                 
"d0=3u"
"in0=inf1/2"
"d4=1s/(4*cnst4)" ; 1/(4J)XH 
"d3=1s/(4*cnst3)" ; reduced d4 
"DELTA=0.5*(2*d3+p21-p1)"
"DELTA1=0.5*(2*d3-p21+p1)"
"DELTA4=d4-p16-d16-3u"
"DELTA3=p16+3u+d16+p21-p25+p1"
"DELTA2=0.5*(DELTA3+p16+d16+3u-2*d0)"
# 45 "C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS"
"cnst21=20000"
"spw21=plw1*(cnst21/(1000000/(4*p1)))*(cnst21/(1000000/(4*p1)))"
"spw22=spw21"
"cnst23=10000"
"spw23=plw2*(cnst23/(1000000/(4*p3)))*(cnst23/(1000000/(4*p3)))" 
"spw24=spw23"
"spw25=spw23"
"spw26=spw23"

; calculate mixing length
"cnst9=p6*115.112*l1/1000"
"cnst9=cnst9" ; so that it's displayed in ased
; calculate 90deg pulse duration & power level for mixing
"p6=(1000000/(4*cnst10))"
"plw10=plw1*(p1/p6)*(p1/p6)"

# 1 "mc_line 63 file C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS exp. def. part of mc cmd. before ze"
; dimension 2D; AQ_mode  (F1) Echo-Antiecho
define delay MCWRK
define delay MCREST
define loopcounter ST1CNT
"ST1CNT = trunc(td1 / 2)"
"MCREST = d1 - d1"
"MCWRK = 0.142857*d1"

    dccorr
# 63 "C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS"
# 63 "C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS"
1 ze
# 1 "mc_line 63 file C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS exp. def. of mc cmd. after ze"
LBLAV, MCWRK
# 64 "C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS"
  d30
  d11 pl12:f2 
# 1 "mc_line 66 file C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS exp. start label for mc cmd."
2 MCWRK  * 2 do:f2
LBLSTS1, MCWRK  * 4
LBLF1, MCWRK 
  MCREST
# 67 "C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS"
3 d20 setnmr3|0 setnmr0|34|32|33 ctrlgrad 0 
  p16:gp2
  d16 pl10:f1
; *** begin DIPSI-2
4 p6*3.556 ph23
  p6*4.556 ph25
  p6*3.222 ph23
  p6*3.167 ph25
  p6*0.333 ph23
  p6*2.722 ph25
  p6*4.167 ph23
  p6*2.944 ph25
  p6*4.111 ph23
  
  p6*3.556 ph25
  p6*4.556 ph23
  p6*3.222 ph25
  p6*3.167 ph23
  p6*0.333 ph25
  p6*2.722 ph23
  p6*4.167 ph25
  p6*2.944 ph23
  p6*4.111 ph25

  p6*3.556 ph25
  p6*4.556 ph23
  p6*3.222 ph25
  p6*3.167 ph23
  p6*0.333 ph25
  p6*2.722 ph23
  p6*4.167 ph25
  p6*2.944 ph23
  p6*4.111 ph25

  p6*3.556 ph23
  p6*4.556 ph25
  p6*3.222 ph23
  p6*3.167 ph25
  p6*0.333 ph23
  p6*2.722 ph25
  p6*4.167 ph23
  p6*2.944 ph25
  p6*4.111 ph23
 lo to 4 times l1
; *** end DIPSI-2
  p16:gp3
  d16 
# 115 "C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS"
; *** INEPT with reduced coupling delay d3
  (p21:sp21 ph1):f1
  DELTA   
  (center (p22:sp22 ph1):f1 (p22:sp23 ph6):f2)
  DELTA1 pl1:f1
  (ralign (p1 ph1):f1 (p21:sp24 ph9):f2)
; ***

; *** t1 incrementation
  DELTA2                                          
  d0
  (p22:sp22 ph5):f1
  d0
  DELTA2 pl1:f1 
; ***
  (lalign (p1 ph7):f1 (p25:sp25 ph10):f2); 12C-bound protons aligned along z, 13C-bound protons remain transversal  
  DELTA3 
  (p22:sp22 ph1):f1
  3u
  p16:gp1*EA1 ; first Echo-/Antiecho selection gradient     
  d16 

; *** Back transfer
  (p21:sp26 ph10):f2
  d4
  (center (p22:sp22 ph1):f1 (p22:sp23 ph6):f2)
  3u
  p16:gp1*EA2 ; final Echo-/Antiecho selection gradient
  d16 pl12:f2 
  DELTA4 setnmr3^0 setnmr0^34^32^33 ctrlgrad 7
; ***
  go=2 ph31 cpd2:f2
# 1 "mc_line 147 file C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS exp. mc cmd. in line"
  MCWRK  do:f2 wr #0 if #0 zd igrad EA1  MCWRK  igrad EA2
  lo to LBLSTS1 times 2
  MCWRK id0  MCWRK  ip9*2  MCWRK  ip6*2  MCWRK  ip31*2
  lo to LBLF1 times ST1CNT
  MCWRK rf #0
  lo to LBLAV times tdav
# 149 "C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS"
exit
# 154 "C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS"
ph1=0 
ph2=1
ph5=0 0 2 2
ph6=0
ph7=3
ph8=3
ph9=2 0
ph10=0 0 0 0 2 2 2 2
ph23=3
ph25=1
ph31=0 2 0 2 2 0 2 0
  
;pl0 : 0W
;pl1 : f1 channel - power level for pulse (default)
;pl2 : f2 channel - power level for pulse (default)
;pl10 : f1 channel - power level for mixing sequence (DIPSI-2)
;pl12: f2 channel - power level for CPD/BB decoupling
;p1 : f1 channel -  90 degree high power pulse
;p2 : f1 channel -  180 degree high power pulse
;p6 : f1 channel - 90 degree pulse for mixing sequence (DIPSI-2)
;p21 : 550u excitation pulses
;p22 : 600u UR and Inversion pulses
;p25 : 1100u 13C refocusing pulse
;p16: homospoil/gradient pulse
;spnam21 : jc01_BEBOP_zx_550u_BW10_RF20_pm20_Hc0.99997119.pul
;spnam22 : jc02_BURBOP_x_600u_BW10_RF20_pm20_matched.pul
;spnam23 : jc03_BIBOP_600u_BW37.5_RF10_pm5_matched.pul
;spnam24 : jc05_BEBOP_zy_550u_BW37.5_RF10_pm5_matched.pul
;spnam25 : jc07_BURBOP_y_1100u_BW37.5_RF10_pm5_Hc0.999876221.pul
;spnam26 : jc09_BEBOP_-yz_550u_BW37.5_RF10_pm5_matched.pul
;sp21 : 20 kHz Rf Amplitude
;sp22 : 20 kHz Rf Amplitude
;sp23 : 10 kHz Rf Amplitude
;sp24 : 10 kHz Rf Amplitude
;sp25 : 10 kHz Rf Amplitude
;sp26 : 10 kHz Rf Amplitude
;d0 : incremented delay (2D)                [3 usec]
;d1 : relaxation delay; 1-5 * T1
;d4 : 1/(4J)XH   
;d3 : reduced d4
;d9 : TOCSY mixing time
;d11: delay for disk I/O                    [30 msec]
;d16: delay for homospoil/gradient recovery [200ms]
;d30: delay before experiment starts (use if running extended multizgs)
;cnst4: = J(XH)
;cnst3: reduced cnst4 ('ernst angle')
;inf1: 1/SW(X) = 2 * DW(X)
;in0: 1/(2 * SW(X)) = DW(X)
;nd0: 2
;NS: 1 * n
;DS: >= 16
;td1: number of experiments
;FnMODE: echo-antiecho
;cpd2: decoupling according to sequence defined by cpdprg2
;pcpd2: f2 channel - 90 degree pulse for decoupling sequence

;use gradient ratio:	gp 1 : gp 2 : gp 3
;			                80   : 33   : 43  

;for z-only gradients:
;gpz1: 80%
;gpz2: 33% ; gradient before mixing
;gpz3: 43% ; gradient after mixing
# 218 "C:/NMR/data/mfgroup/nmr/_JonY/pp/jy-asapS"
;use gradient files:   
;gpnam1: SMSQ10.100
;gpnam2: SMSQ10.100
;gpnam3: SMSQ10.100


;$Id: asap!hsqcetgp_sp,v 1.5.2.1 2011/02/24 17:27:48 ber Exp $
